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Related Experiment Video

Updated: Apr 24, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

High-throughput ab initio screening for two-dimensional electride materials.

Tomofumi Tada¹, Seiji Takemoto, Satoru Matsuishi

¹Materials Research Center for Element Strategy, ‡Materials and Structures Laboratory, and §Frontier Research Center, Tokyo Institute of Technology , 4259 Nagatsuta-cho, Midori-ku, Yokohama, Kanagawa 226-8503, Japan.

Inorganic Chemistry

|September 12, 2014

Summary

This study identified new two-dimensional (2D) electride materials using computational screening. S-block elements are crucial for designing these novel 2D electrides.

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Last Updated: Apr 24, 2026

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Area of Science:

Materials Science
Computational Chemistry
Solid-State Physics

Background:

Two-dimensional (2D) electrides are materials with unique electronic properties, featuring cationic layers and confined anionic electrons.
Identifying novel 2D electrides is crucial for advancing materials science and electronic applications.
Previous research confirmed Ca2N as the only experimentally verified 2D electride.

Purpose of the Study:

To computationally screen a large materials database for new two-dimensional (2D) electride candidates.
To investigate the electronic structure and properties of potential 2D electrides.
To explore unexplored compounds containing s-block elements for 2D electride applications.

Main Methods:

High-throughput ab initio screening of approximately 34,000 materials from the Materials Project.
Utilizing indicators such as positive total formal charge, layered structures, and empty spaces.
Employing electron density analysis with ionic radii and tailored modeling for unexplored compounds.

Main Results:

Identified three nitrides (Ca2N, Sr2N, Ba2N) and one carbide (Y2C) as 2D electrides.
Found Y2C has fewer anionic electrons than nitrides due to d-orbital occupation.
S-block elements (alkali/alkaline-earth metals) are highly preferable for cation elements.
Tailored modeling identified K2Cl, K2Br, Rb2Cl, Rb2Br as plausible dialkali halide candidates.
Highlighted Cs2O(1-x)F(x) as a promising halogen-doped dialkali oxide candidate.

Conclusions:

Computational screening is effective for discovering novel 2D electride materials.
S-block elements are essential components for designing stable 2D electrides.
Further experimental validation is needed for the newly predicted 2D electride candidates.